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Information card for entry 2241452
Preview
| Coordinates | 2241452.cif |
|---|---|
| Structure factors | 2241452.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[4,4'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazol-2-ium)] β-octamolybdate |
|---|---|
| Formula | C22 H36 Mo8 N8 O26 |
| Calculated formula | C22 H36 Mo8 N8 O26 |
| SMILES | Cc1c(c(C)[nH+][nH]1)Cc1c(C)[nH][nH+]c1C.[O]12[Mo]34(O[Mo]5(O[Mo]61([O]13[Mo]378([O]9[Mo]%10([O]4[Mo]1(O5)(=O)([O]3%10)=O)(=O)(=O)O[Mo](=O)(O[Mo]29(=O)(=O)[O]68)(=O)O7)=O)(=O)=O)(=O)=O)=O.Cc1c(c(C)[nH+][nH]1)Cc1c(C)[nH][nH+]c1C |
| Title of publication | Crystal structure of an organic–inorganic supramolecular salt based on a 4,4'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazol-2-ium) cation and a β-octamolybdate anion |
| Authors of publication | Amarante, Tatiana R.; Gonçalves, Isabel S.; Almeida Paz, Filipe A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 124 - 127 |
| a | 8.6394 ± 0.001 Å |
| b | 12.0694 ± 0.0013 Å |
| c | 12.2249 ± 0.0014 Å |
| α | 113.343 ± 0.003° |
| β | 110.629 ± 0.004° |
| γ | 96.54 ± 0.004° |
| Cell volume | 1046.6 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections included in the refinement | 0.0449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241452.cif 2241452.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241452.cif 2241452.hkl |
| 174436 | 2016-01-14 | cif/ hkl/ Adding structures of 2241452 via cif-deposit CGI script. |
2241452.cif 2241452.hkl |
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Users of the data should acknowledge the original authors of the
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